Chemical : (2-Amino-1H-benzimidazol-6-yl)(cyclopropyl)methanone
Casrn : 68942-42-7 |
MolName : (2-Amino-1H-benzimidazol-6-yl)(cyclopropyl)methanone |
MolecularFormula : C11H11N3O |
Smiles : Nc1nc(ccc(C(C2CC2)=O)c2)c2[nH]1 |
InChI : InChI=1S/C11H11N3O/c12-11-13-8-4-3-7(5-9(8)14-11)10(15)6-1-2-6/h3-6H,1-2H2,(H3,12,13,14) |
InChIK : JLGNWFIRVFQCCZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2cbae9b317356be5 |
TotalMolweight : 201.228 |
Molweight : 201.228 |
MonoisotopicMass : 201.090212 |
CLogP : 1.1407 |
CLogS : -3.374 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 148.98 |
Relative PSA : 0.35756 |
PolarSurfaceArea : 71.77 |
Druglikeness : 1.847 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.28341 |
Molecular Complexity : 0.72413 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |